Crystallography Open Database

Information card for entry 4021722

Preview

Coordinates	4021722.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis-3,5-di(bromomethyl)-4-tert-butylmorpholine
Formula	C10 H19 Br2 N O
Calculated formula	C10 H19 Br2 N O
SMILES	BrC[C@@H]1N([C@@H](COC1)CBr)C(C)(C)C
Title of publication	Novel Synthesis of cis-3,5-Disubstituted Morpholine Derivatives
Authors of publication	Matthias D'hooghe; Tim Vanlangendonck; Karl W. Törnroos; Norbert De Kimpe
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	4678 - 4681
a	15.0702 ± 0.0006 Å
b	9.4707 ± 0.0004 Å
c	17.8664 ± 0.0007 Å
α	90°
β	91.564 ± 0.001°
γ	90°
Cell volume	2549.04 ± 0.18 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0512
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178395 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/17.	4021722.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021722.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021722.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4021722.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4021722.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4021722.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4021722.cif